3-{5-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase ID: 703619
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)C(c1ccc(cc1)C)N(C)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-4-6-15(7-5-14)19(22(2)3)20(27)23-10-11-24-17(13-23)12-16(21-24)8-9-18(25)26/h4-7,12,19H,8-11,13H2,1-3H3,(H,25,26)
• InChIKey: ATWXZTNSDLOQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-{5-[(dimethylamino)(4-methylphenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5495927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0938833
• LogD (pH = 7.4): -1.3202808
• Log P: -1.0995113
• Molar Refractivity: 113.9967 cm^3
• Polarizability: 39.43037 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -3.14
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6